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189_5_10440970 Dupes Run TOTOPOL

Structure Data

Name

189_5_10440970

Type Code

n/a

Spacegroup

189

P -6 2 m

Energy (eV/TO₂)

0.42

FD (T/1000 Å³)

19.533

UC volume (Å³)

2764.565

avg. TD₁₀

791

Lattice Parameters

12.550

20.268

90.000

120.000

Topological Data

CS and VS

CS T1	1 4 11 20 33 52 73 102 135 165 200 247 294 335 394 461
VS T1	4.5.5.8_{2}.6.6_{2}
CS T2	1 4 10 20 33 50 73 99 129 164 202 247 298 350 398 453
VS T2	4.6.4.6_{2}.6.8_{2}
CS T3	1 4 10 20 33 50 73 100 131 166 205 244 290 347 396 451
VS T3	4.5.4.6.6.10
CS T4	1 4 10 20 33 50 72 99 130 164 202 247 293 343 404 458
VS T4	4.6.4.6_{2}.6.8_{2}
CS T5	1 4 10 17 32 52 70 107 132 160 204 240 284 345 396 446
VS T5	3.6.5.5.5.5

Topological Spheres data

D_i	D_f	D_sf
7.81	4.74	1.46

JAVA version HTML5 version (default)

CIF file

# This CIF file was created by TO_anneal version 1.014

data_189_5_10440970_bgbmin.cif
# energy = 0.422217
#FD = 19.53 T-atoms/1000 Angstroms^3

_cell_length_a           12.5500
_cell_length_b           12.5500
_cell_length_c           20.2679
_cell_angle_alpha        90.0000
_cell_angle_beta         90.0000
_cell_angle_gamma        120.0000
_symmetry_space_group_name_H-M  'P -6 2 m'
_symmetry_Int_Tables_number 189

loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
Si Si1 0.49529 0.34942 0.07283
O O_11_1 0.55184 0.35424 0.00000
O O_11_2 0.41792 0.41792 0.06876
O O_12_1 0.40045 0.20904 0.09122
O O_12_2 0.60093 0.41800 0.13057
Si Si2 0.43819 0.14390 0.14505
O O_22_1 0.35478 0.00000 0.13389
O O_23_1 0.40362 0.18046 0.21717
Si Si3 0.40077 0.15818 0.29589
O O_33_1 0.29652 0.00000 0.31686
O O_34_1 0.53642 0.20070 0.30469
O O_34_2 0.71318 0.15259 0.34103
Si Si4 0.56685 0.13374 0.35204
O O_44_1 0.49345 0.00000 0.32311
O O_45_1 0.58748 0.46366 0.42958
Si Si5 0.59207 0.40752 0.50000
O O_55_1 0.52867 0.26485 0.50000

_iza_sc_Energy_eV_TO2 = 0.422217

_iza_sc_FrameworkDensity = 19.533051

_iza_sc_avgTD10 = 789.667

loop_
_iza_sc_CoordinationSequence
1 4 10 20 33 50 73 99 129 164 202 247 298 350 398 453 
1 4 10 20 33 50 72 99 130 164 202 247 293 343 404 458 
1 4 10 20 33 50 73 100 131 166 205 244 290 347 396 451 
1 4 11 20 33 52 73 102 135 165 200 247 294 335 394 461 
1 4 10 17 32 52 70 107 132 160 204 240 284 345 396 446

loop_
_iza_sc_VertexSymbols
4.6.4.6_{2}.6.8_{2}
4.6.4.6_{2}.6.8_{2}
4.5.4.6.6.10
4.5.5.8_{2}.6.6_{2}
3.6.5.5.5.5

#MMJT_TO_anneal_parms 46 12.549957181 20.267890517 0.495286424 0.349422713 0.072832203 0.438194274 0.143896629 0.145048409 0.400768183 0.158183681 0.295887851 0.566848592 0.133737376 0.352042486 0.592068320 0.407521104 0.551842270 0.354244108 0.417920580 0.068763401 0.400447171 0.209036332 0.091218407 0.600926059 0.418003842 0.130568831 0.354779586 0.133894895 0.403622010 0.180458626 0.217166081 0.296516869 0.316863745 0.536424771 0.200702190 0.304688414 0.713177354 0.152593017 0.341032970 0.493445351 0.323105299 0.587481070 0.463657737 0.429578653 0.528672163 0.264851137 0.422216653
# Graph Descriptor
# 189
# 5
# 0 0 0 0 4 
# 12
# 0 5 0
# 0 25 0
# 0 0 1
# 0 4 1
# 1 26 1
# 1 0 2
# 2 26 2
# 2 0 3
# 2 4 3
# 3 26 3
# 3 2 4
# 4 2 4